Metaflumizone_E_CONF122_water

Title:	Metaflumizone_E_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346561
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H16F6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Metaflumizone_E_CONF122_water
F	-5.171826	-4.430846	-0.061367
F	-4.075976	-5.874662	1.093622
F	-3.655101	-5.628748	-0.999659
F	6.996267	3.637699	1.470307
F	8.848941	2.553290	1.291968
F	7.172296	1.681052	2.323632
O	7.181585	1.888338	0.105455
O	1.164265	2.545748	-2.437442
N	-0.590499	-0.120992	-1.105025
N	-0.312527	0.966891	-1.828188
N	1.801009	0.930448	-0.936285
N	-6.999385	3.674687	2.015994
C	-2.930281	-0.218739	-1.922459
C	-1.738053	-0.680301	-1.118207
C	-1.885703	-1.832033	-0.199176
C	-3.839467	0.638298	-1.076319
C	-2.807501	-2.844456	-0.443352
C	-2.938022	-3.912592	0.438554
C	-1.091068	-1.919824	0.948748
C	-4.817793	0.055251	-0.272236
C	-3.701964	2.025159	-1.071998
C	-2.144916	-3.992089	1.571633
C	-1.217879	-2.987225	1.816607
C	-3.955553	-4.963693	0.125275
C	-5.632515	0.832992	0.529826
C	-4.510718	2.816902	-0.277174
C	-5.475570	2.218131	0.530524
C	3.138778	1.244278	-0.704501
C	0.929441	1.548768	-1.769482
C	3.756616	2.432743	-1.095478
C	3.890216	0.288758	-0.015751
C	5.818629	1.685493	-0.125192
C	5.095810	2.646572	-0.803290
C	5.223865	0.502313	0.275812
C	-6.315192	3.024835	1.351549
C	7.531156	2.431296	1.280646
H	-2.622648	0.330138	-2.813386
H	-3.482285	-1.081367	-2.293308
H	-3.427440	-2.809507	-1.329937
H	-0.378456	-1.137125	1.170266
H	-4.954939	-1.018469	-0.275047
H	-2.962427	2.499102	-1.704730
H	-2.237133	-4.812552	2.269426
H	-0.600404	-3.035458	2.702996
H	-6.389481	0.370968	1.148748
H	-4.398888	3.892565	-0.284968
H	-0.993645	1.428257	-2.420627
H	1.457811	0.090189	-0.487365
H	3.215778	3.203101	-1.618651
H	3.424993	-0.639153	0.293190
H	5.568231	3.566458	-1.121888
H	5.790359	-0.259434	0.794408

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.340925
F2	C24	1.334939
F3	C24	1.340912
F4	C36	1.333224
F5	C36	1.323468
F6	C36	1.333966
O7	C32	1.397137
O7	C36	1.340924
O8	C29	1.222817
N9	N10	1.335561
N9	C14	1.276668
N10	H47	1.013787
N10	C29	1.372775
N11	C28	1.393499
N11	H48	1.012595
N11	C29	1.355053
N12	C35	1.154086
C13	H37	1.090713
C13	C16	1.509001
C13	C14	1.510387
C13	H38	1.089204
C14	C15	1.480846
C15	C17	1.390803
C15	C19	1.398886
C16	C20	1.394136
C16	C21	1.393668
C17	H39	1.082395
C17	C18	1.391297
C18	C22	1.385354
C18	C24	1.496104
C19	C23	1.381523
C19	H40	1.081436
C20	C25	1.382735
C20	H41	1.082447
C21	H42	1.082537
C21	C26	1.382999
C22	C23	1.388943
C22	H43	1.081008
C23	H44	1.081336
C25	C27	1.394002
C25	H45	1.081447
C26	H46	1.081489
C26	C27	1.393500
C27	C35	1.424717
C28	C31	1.397159
C28	C30	1.395362
C30	C33	1.387277
C30	H49	1.076878
C31	C34	1.381750
C31	H50	1.083003
C32	C33	1.380564
C32	C34	1.383641
C33	H51	1.082070
C34	H52	1.081719

Solvation input


CPCM Dielectric	-0.05727734Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1892.95681473	Eh
Nuclear Repulsion	3558.39088120	Eh
Electronic Energy	-5451.34769593	Eh
One Electron Energy	-9669.25182020	Eh
Two Electron Energy	4217.90412427	Eh
Potential Energy	-3778.70711117	Eh
Kinetic Energy	1885.75029644	Eh
Virial Ratio	2.00382157
Dispersion correction	-0.025234849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.30958	20.99073	-0.31886
y	7.98137	-10.52816	-2.54679
z	-10.45689	9.52197	-0.93492
μ [Debye]			6.94328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95681473	Eh
Final Single Point Energy	-1892.98204958
CPCM Dielectric	-0.05727734	Eh
Nuclear Repulsion	3558.3908812	Eh
Dispersion correction	-0.025234849	Eh

Report data

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